|
QMAC018. VSSMAC: Molecular Electrostatic Potential Mapping
Program
by C. Giessner-Prettre, Institut de Biologie Physico-
Chimie, Laboratoire de Biochimie Théorique, C.N.R.S.,
13 rue P. et M. Curie, Paris Cedex 5, France
Converted by M. P. Sigalas and G. A. Katsoulos,
Laboratory of Applied Quantum Chemistry, Department of
Chemistry, Aristotle University of Thessaloniki, 540 06
Thessaloniki, Greece
This program is a conversion of QCPE 249 for use on the
Apple Macintosh computers. The original program has
been modified by means of a number of routines for
reading the input data either interactively from screen
or from a formatted sequential file. In this version
the program can be also used for the calculation of the
electrostatic potential values at any point requested.
The input consists of Cartesian coordinates of atoms,
net charges obtained by a quantum chemical calculation
and Slater exponents1 and certain directives concerning
the size and the orientation of the map plane.
The program uses two separated files to store the
output: one for the desired potential energy map,
along with a summary of the input data, and the other
(optional and formatted in columns) for the coordinates
within the map plane and the corresponding values of
the potential energy. The second file can be used as
input data in a three-dimensional charting program2 for
creating high quality 3D or contour plots.
_________
References:
1. C. Giessner-Prettre and A. Pullman, Theor. Chim.
Acta (Berl.), 25, 83 (1972).
2. L. Wilkinson, SYSTAT: The System for Statistics.
SYSTAT Inc., Evanston, IL., 1990.
Lines of Code: 551
FORTRAN 77 (Absoft FORTRAN v.2.3)
| 
